Creating new chemical compounds is part of several industries, including the pharmaceutical, chemical, material and food industries. When forming new chemical compounds typically researchers solve what is needed for the reaction manually by designing a target chemical compound and attempting to determine what the set of required reactants are to form a pathway for generating the target. This is a time-consuming task that can contain human error such as failing to determine solutions or finding only suboptimal ones.
Although databases exist to provide reactants for a desired compound, these databases only exist for existing compounds, not new compounds. Also, software is available that can perform retro-synthetic analysis for finding pathways and reactants, but this software is computationally demanding due to combinatorial complexity of their search-based approaches. Also, this software requires reaction rules defined by reaction examples in existing literature.